6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C22H23BrN4O5 — CID 126285720

IUPAC6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C22H23BrN4O5/c1-5-20-25-17-8-7-15(23)11-16(17)22(28)26(20)24-12-14-9-18(27(29)30)21(32-13(3)4)19(10-14)31-6-2/h7-13H,5-6H2,1-4H3
InChIKeyHKMDPNKNBSJSCK-UHFFFAOYSA-N
MW503.35 g/mol
LogP4.70
Rot. Bonds8

About 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126285720) has the molecular formula C22H23BrN4O5 and a molecular weight of 503.35 g/mol. Its IUPAC name is 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126285720
Molecular FormulaC22H23BrN4O5
Molecular Weight503.35 g/mol
Exact Mass502.09
IUPAC Name6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C22H23BrN4O5/c1-5-20-25-17-8-7-15(23)11-16(17)22(28)26(20)24-12-14-9-18(27(29)30)21(32-13(3)4)19(10-14)31-6-2/h7-13H,5-6H2,1-4H3
InChIKeyHKMDPNKNBSJSCK-UHFFFAOYSA-N
XLogP4.70
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126343700
6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126304206
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291508
ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126326739
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287376
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126326688
ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126300077
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126315376
6-bromo-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126291909
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126319901

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126285720) is 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is HKMDPNKNBSJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O5/c1-5-20-25-17-8-7-15(23)11-16(17)22(28)26(20)24-12-14-9-18(27(29)30)21(32-13(3)4)19(10-14)31-6-2/h7-13H,5-6H2,1-4H3.
What are the key properties of 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 503.35 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126285720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).